4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione

C20H22O6 — CID 54443769

IUPAC4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione
SMILESCOC1=CC(=CC=C2C=C(OC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O
InChIInChI=1S/C20H22O6/c1-19(2)15(21)11(9-13(25-5)17(19)23)7-8-12-10-14(26-6)18(24)20(3,4)16(12)22/h7-10H,1-6H3
InChIKeyWPZWGXQOHSGIKR-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.26
Rot. Bonds3

About 4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione

4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione (PubChem CID 54443769) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione
PubChem CID54443769
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione
SMILESCOC1=CC(=CC=C2C=C(OC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O
InChIInChI=1S/C20H22O6/c1-19(2)15(21)11(9-13(25-5)17(19)23)7-8-12-10-14(26-6)18(24)20(3,4)16(12)22/h7-10H,1-6H3
InChIKeyWPZWGXQOHSGIKR-UHFFFAOYSA-N
XLogP2.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione (CID 54443769) is 4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione is COC1=CC(=CC=C2C=C(OC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O.
What is the InChIKey of 4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione?
The InChIKey is WPZWGXQOHSGIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-19(2)15(21)11(9-13(25-5)17(19)23)7-8-12-10-14(26-6)18(24)20(3,4)16(12)22/h7-10H,1-6H3.
What are the key properties of 4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione?
4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione has a molecular weight of 358.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[2-(3-methoxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-2,2-dimethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 54443769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).